data_9007518
_chemical_name 'Pharmacolite'
loop_
_publ_author_name
'Ferraris G'
'Jones D W'
'Yerkess J'
_journal_name_full "Acta Crystallographica, Section B"
_journal_volume 27
_journal_year 1971
_journal_page_first 349
_journal_page_last 354
_publ_section_title
;
 Determination of hydrogen atom positions in the crystal structure of
 pharmacolite, CaHAsO4(H2O)2, by neutron diffraction
 Locality: Andreasberg, Harz Mts, Lower Saxony, Germany
;
_chemical_formula_sum 'Ca As O6 H5'
_cell_length_a 5.9745
_cell_length_b 15.4340
_cell_length_c 6.2797
_cell_angle_alpha 90
_cell_angle_beta 114.83
_cell_angle_gamma 90
_cell_volume 525.525
_symmetry_space_group_name_H-M 'I 1 a 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,-y,z'
  '+x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.26050   0.82620   0.00930
As   0.25320   0.32425  -0.01400
O2   0.53400   0.27860   0.09910
O1   0.23910   0.37460   0.22600
O3   0.19410   0.39780  -0.22380
O4   0.02730   0.25030  -0.11770
O5   0.14140   0.92570   0.24350
O6   0.26710   0.94560   0.76850
H1   0.15120   0.33280   0.30090
H2   0.15670   0.98800   0.24660
H3  -0.01960   0.91370   0.24590
H4   0.26430   0.00750   0.78000
H5   0.25360   0.93480   0.62020